2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one

C21H23NO3 — CID 89058488

IUPAC2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one
SMILESCOc1ccc2c(=O)c(Cc3ccccc3)c(C(N)C(C)C)oc2c1
InChIInChI=1S/C21H23NO3/c1-13(2)19(22)21-17(11-14-7-5-4-6-8-14)20(23)16-10-9-15(24-3)12-18(16)25-21/h4-10,12-13,19H,11,22H2,1-3H3
InChIKeyDNDJMVLMGVBMKA-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.05
Rot. Bonds5

About 2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one

2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one (PubChem CID 89058488) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one.

Molecular Properties

Compound Name2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one
PubChem CID89058488
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one
SMILESCOc1ccc2c(=O)c(Cc3ccccc3)c(C(N)C(C)C)oc2c1
InChIInChI=1S/C21H23NO3/c1-13(2)19(22)21-17(11-14-7-5-4-6-8-14)20(23)16-10-9-15(24-3)12-18(16)25-21/h4-10,12-13,19H,11,22H2,1-3H3
InChIKeyDNDJMVLMGVBMKA-UHFFFAOYSA-N
XLogP4.05
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one?
The IUPAC name of 2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one (CID 89058488) is 2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one.
What is the SMILES notation for 2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one?
The canonical SMILES for 2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one is COc1ccc2c(=O)c(Cc3ccccc3)c(C(N)C(C)C)oc2c1.
What is the InChIKey of 2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one?
The InChIKey is DNDJMVLMGVBMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-13(2)19(22)21-17(11-14-7-5-4-6-8-14)20(23)16-10-9-15(24-3)12-18(16)25-21/h4-10,12-13,19H,11,22H2,1-3H3.
What are the key properties of 2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one?
2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one has a molecular weight of 337.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one is sourced from PubChem (CID 89058488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).